[5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate

C17H15F3N4O3 — CID 70248086

IUPAC[5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ncc(CCCOc2ccc(-n3ccnc3)cc2)[nH]1)C(F)(F)F
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)15(25)27-16-22-10-12(23-16)2-1-9-26-14-5-3-13(4-6-14)24-8-7-21-11-24/h3-8,10-11H,1-2,9H2,(H,22,23)
InChIKeyDMUYGFXQUOSSAS-UHFFFAOYSA-N
MW380.33 g/mol
LogP3.07
Rot. Bonds7

About [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate

[5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate (PubChem CID 70248086) has the molecular formula C17H15F3N4O3 and a molecular weight of 380.33 g/mol. Its IUPAC name is [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate
PubChem CID70248086
Molecular FormulaC17H15F3N4O3
Molecular Weight380.33 g/mol
Exact Mass380.11
IUPAC Name[5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate
SMILESO=C(Oc1ncc(CCCOc2ccc(-n3ccnc3)cc2)[nH]1)C(F)(F)F
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)15(25)27-16-22-10-12(23-16)2-1-9-26-14-5-3-13(4-6-14)24-8-7-21-11-24/h3-8,10-11H,1-2,9H2,(H,22,23)
InChIKeyDMUYGFXQUOSSAS-UHFFFAOYSA-N
XLogP3.07
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]imidazole
CID 21193484
4-(4-imidazol-1-ylphenoxy)butan-1-ol
CID 91307784
1-(4-hex-5-enoxyphenyl)imidazole
CID 86214589
(4-imidazol-1-ylphenyl) acetate
CID 594823
2-(4-imidazol-1-ylphenoxy)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 11545014
1-(4-fluorophenoxy)-3-(4-imidazol-1-ylphenoxy)propan-2-ol
CID 109414595
1-[4-[(4-imidazol-1-ylphenoxy)methyl]phenyl]imidazole
CID 132544165
2,2,2-trifluoro-N-(4-imidazol-1-ylphenyl)acetamide
CID 110470971
N-(3,5-dimethoxyphenyl)-2-(4-imidazol-1-ylphenoxy)acetamide
CID 4881019
1-(4-prop-2-enoxyphenyl)imidazole
CID 67611559
2-bromo-N-[4-(4-imidazol-1-ylphenoxy)butyl]benzamide
CID 67693712
1-(4-ethoxyphenyl)imidazole;nitric acid
CID 24839007

Frequently Asked Questions

What is the IUPAC name of [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate (CID 70248086) is [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate is O=C(Oc1ncc(CCCOc2ccc(-n3ccnc3)cc2)[nH]1)C(F)(F)F.
What is the InChIKey of [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is DMUYGFXQUOSSAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O3/c18-17(19,20)15(25)27-16-22-10-12(23-16)2-1-9-26-14-5-3-13(4-6-14)24-8-7-21-11-24/h3-8,10-11H,1-2,9H2,(H,22,23).
What are the key properties of [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate?
[5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 380.33 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3-(4-imidazol-1-ylphenoxy)propyl]-1H-imidazol-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 70248086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).